CA2542595A1 - Procede et appareil d'analyse de combinaison moleculaire par evaluation informatique de l'affinite electrostatique utilisant les expansions des bases - Google Patents

Procede et appareil d'analyse de combinaison moleculaire par evaluation informatique de l'affinite electrostatique utilisant les expansions des bases Download PDF

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Publication number
CA2542595A1
CA2542595A1 CA002542595A CA2542595A CA2542595A1 CA 2542595 A1 CA2542595 A1 CA 2542595A1 CA 002542595 A CA002542595 A CA 002542595A CA 2542595 A CA2542595 A CA 2542595A CA 2542595 A1 CA2542595 A1 CA 2542595A1
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CA
Canada
Prior art keywords
molecular
molecular subset
subset
electrostatic
function
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Abandoned
Application number
CA002542595A
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English (en)
Inventor
David Kita
Somalee Datta
Adityo Prakash
Eniko Fodor
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Verseon Corp
Original Assignee
Individual
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Individual filed Critical Individual
Publication of CA2542595A1 publication Critical patent/CA2542595A1/fr
Abandoned legal-status Critical Current

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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/50—Molecular design, e.g. of drugs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/30—Detection of binding sites or motifs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B45/00—ICT specially adapted for bioinformatics-related data visualisation, e.g. displaying of maps or networks

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • Analytical Chemistry (AREA)
  • Computing Systems (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Molecular Biology (AREA)
  • Genetics & Genomics (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Epidemiology (AREA)
  • Evolutionary Computation (AREA)
  • Public Health (AREA)
  • Software Systems (AREA)
  • Databases & Information Systems (AREA)
  • Data Mining & Analysis (AREA)
  • Bioethics (AREA)
  • Artificial Intelligence (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Peptides Or Proteins (AREA)
CA002542595A 2003-10-14 2004-10-14 Procede et appareil d'analyse de combinaison moleculaire par evaluation informatique de l'affinite electrostatique utilisant les expansions des bases Abandoned CA2542595A1 (fr)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
US51127703P 2003-10-14 2003-10-14
US60/511,277 2003-10-14
PCT/US2004/033817 WO2005038596A2 (fr) 2003-10-14 2004-10-14 Procede et appareil d'analyse de combinaison moleculaire par evaluation informatique de l'affinite electrostatique utilisant les expansions des bases

Publications (1)

Publication Number Publication Date
CA2542595A1 true CA2542595A1 (fr) 2005-04-28

Family

ID=34465212

Family Applications (1)

Application Number Title Priority Date Filing Date
CA002542595A Abandoned CA2542595A1 (fr) 2003-10-14 2004-10-14 Procede et appareil d'analyse de combinaison moleculaire par evaluation informatique de l'affinite electrostatique utilisant les expansions des bases

Country Status (4)

Country Link
US (1) US6970790B2 (fr)
EP (1) EP1673466B1 (fr)
CA (1) CA2542595A1 (fr)
WO (1) WO2005038596A2 (fr)

Families Citing this family (14)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US20070016374A1 (en) * 2005-07-14 2007-01-18 Locus Pharmaceuticals, Inc. Method, system, and computer program product for identifying binding conformations of chemical fragments and biological molecules
US7880738B2 (en) 2005-07-14 2011-02-01 Molsoft Llc Structured documents and systems, methods and computer programs for creating, producing and displaying three dimensional objects and other related information in those structured documents
US7266473B1 (en) * 2006-02-15 2007-09-04 Agilent Technologies, Inc. Fast microarray expression data analysis method for network exploration
US7739091B2 (en) * 2006-03-23 2010-06-15 The Research Foundation Of State University Of New York Method for estimating protein-protein binding affinities
US7702494B1 (en) * 2006-07-18 2010-04-20 Livermore Software Technology Corporation Method and system for prescribing rigid body orientations in finite element analysis
RU2466813C2 (ru) * 2009-11-17 2012-11-20 Государственное образовательное учреждение высшего профессионального образования "Воронежский государственный технический университет" Способ получения координатной сетки на детали
JP5974513B2 (ja) * 2012-02-01 2016-08-23 富士通株式会社 分子設計装置、分子設計方法、及び分子設計プログラム
WO2016200681A1 (fr) * 2015-06-08 2016-12-15 Georgetown University Prédiction d'interactions cible-médicaments et utilisations pour repositionnement et réorientation de médicaments
US11227403B2 (en) * 2017-04-24 2022-01-18 The Trustees Of Princeton University Anisotropic twicing for single particle reconstruction using autocorrelation analysis
US11557034B2 (en) 2017-06-13 2023-01-17 The Trustees Of Princeton University Fully automatic, template-free particle picking for electron microscopy
CN114503204A (zh) * 2019-08-02 2022-05-13 豪夫迈·罗氏有限公司 抗体静电学的基于多极矩的粗粒度表示
WO2022165397A1 (fr) 2021-02-01 2022-08-04 Fohtung Edwin Analyseurs de déflecteurs cylindriques programmables et accordables
CN113299349A (zh) * 2021-04-15 2021-08-24 中南大学 一种基于可逆流的材料分子成分生成方法
CN115547406B (zh) * 2022-09-21 2026-04-28 北京有竹居网络技术有限公司 分子对接的方法及电子设备

Family Cites Families (13)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US4939666A (en) * 1987-09-02 1990-07-03 Genex Corporation Incremental macromolecule construction methods
US5260882A (en) * 1991-01-02 1993-11-09 Rohm And Haas Company Process for the estimation of physical and chemical properties of a proposed polymeric or copolymeric substance or material
US5424963A (en) * 1992-11-25 1995-06-13 Photon Research Associates, Inc. Molecular dynamics simulation method and apparatus
US5703792A (en) * 1993-05-21 1997-12-30 Arris Pharmaceutical Corporation Three dimensional measurement of molecular diversity
US5495423A (en) * 1993-10-25 1996-02-27 Trustees Of Boston University General strategy for vaccine and drug design
AU1058197A (en) * 1995-11-21 1997-06-11 Trustees Of Columbia University In The City Of New York, The Fast methods for simulating biomolecular systems with long-range electrostatic interactions by molecular dynamics
US6549900B2 (en) * 1995-12-28 2003-04-15 Akiko Itai Method for creating physiologically active compounds
US6230102B1 (en) * 1997-04-04 2001-05-08 Massachusetts Institute Of Technology Computer system and process for identifying a charge distribution which minimizes electrostatic contribution to binding at binding between a ligand and a molecule in a solvent and uses thereof
US6188965B1 (en) * 1997-04-11 2001-02-13 California Institute Of Technology Apparatus and method for automated protein design
US6865492B2 (en) * 2000-01-24 2005-03-08 The Cielo Institute, Inc. Algorithmic design of peptides for binding and/or modulation of the functions of receptors and/or other proteins
US6671626B2 (en) * 2000-10-06 2003-12-30 International Business Machines Corporation Determination and use of three-dimensional moments of molecular property fields
US7904283B2 (en) * 2003-05-13 2011-03-08 The Penn State Research Foundation Quantum mechanics based method for scoring protein-ligand interactions
US20050055165A1 (en) * 2003-09-05 2005-03-10 Purvis George D. Calculating a potential of mean force (PMF) score of a protein-ligand complex

Also Published As

Publication number Publication date
US20050119835A1 (en) 2005-06-02
US6970790B2 (en) 2005-11-29
WO2005038596A3 (fr) 2005-09-09
WO2005038596A9 (fr) 2005-05-19
EP1673466B1 (fr) 2012-06-06
EP1673466A2 (fr) 2006-06-28
WO2005038596A2 (fr) 2005-04-28
EP1673466A4 (fr) 2007-07-11

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Legal Events

Date Code Title Description
EEER Examination request
FZDE Discontinued

Effective date: 20150608